#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307799
loop_
_publ_author_name
'Andriy V. Tkachuk'
'Davin G. Piercey'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Ternary Zirconium Tin Antimonide ZrSn2-xSbx (0.2 < x < 0.8), Different
from the Parent Binaries ZrSn2 and ZrSb2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2877
_journal_page_last               2882
_journal_paper_doi               10.1021/ic062277r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'Zr Sn1.30 Sb0.70'
_chemical_formula_sum            'Sb0.7 Sn1.3 Zr'
_chemical_formula_weight         330.74
_chemical_name_common            'Zirconium tin antimony (1/1.3/0.7)'
_chemical_name_systematic        'Zirconium tin antimony (1/1.3/0.7)'
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.5142(4)
_cell_length_b                   5.5142(4)
_cell_length_c                   7.6287(6)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.67
_cell_volume                     200.88(3)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2734
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.471
_exptl_absorpt_correction_T_max  0.16201
_exptl_absorpt_correction_T_min  0.06583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.991
_refine_diff_density_min         -4.432
_refine_diff_density_rms         0.796
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_coef       0.095(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.471
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.471
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                238
_reflns_number_total             263
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062277rsi20061129_040851_2.cif
_cod_data_source_block           ZrSn1.3Sb0.7
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_original_formula_sum        'Sb0.70 Sn1.30 Zr'
_cod_database_code               4307799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.5000 0.0000 0.0000 0.0059(3) Uani 1 4 d S . .
Sn Sn 0.16699(3) 0.33398(5) 0.0000 0.0065(2) Uani 0.65 2 d SP . .
Sb Sb 0.16699(3) 0.33398(5) 0.0000 0.0065(2) Uani 0.35 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr 0.0062(4) 0.0101(5) 0.0029(5) 0.000 0.000 0.0050(2)
Sn 0.0070(3) 0.0101(4) 0.0034(4) 0.000 0.00026(7) 0.00503(18)
Sb 0.0070(3) 0.0101(4) 0.0034(4) 0.000 0.00026(7) 0.00503(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb Zr Sn 0.0 3_554 3_554 ?
Sb Zr Sb 125.388(9) 3_554 5 ?
Sn Zr Sb 125.388(9) 3_554 5 ?
Sb Zr Sb 149.161(6) 3_554 2_655 ?
Sn Zr Sb 149.161(6) 3_554 2_655 ?
Sb Zr Sb 64.042(7) 5 2_655 ?
Sb Zr Sn 125.388(9) 3_554 5 ?
Sn Zr Sn 125.388(9) 3_554 5 ?
Sb Zr Sn 0.000(10) 5 5 ?
Sb Zr Sn 64.042(7) 2_655 5 ?
Sb Zr Sn 149.161(6) 3_554 2_655 ?
Sn Zr Sn 149.161(6) 3_554 2_655 ?
Sb Zr Sn 64.042(7) 5 2_655 ?
Sb Zr Sn 0.000(5) 2_655 2_655 ?
Sn Zr Sn 64.042(7) 5 2_655 ?
Sb Zr Sb 64.042(7) 3_554 6_654 ?
Sn Zr Sb 64.042(7) 3_554 6_654 ?
Sb Zr Sb 149.161(6) 5 6_654 ?
Sb Zr Sb 125.388(9) 2_655 6_654 ?
Sn Zr Sb 149.161(6) 5 6_654 ?
Sn Zr Sb 125.388(9) 2_655 6_654 ?
Sb Zr Sn 64.042(7) 3_554 6_654 ?
Sn Zr Sn 64.042(7) 3_554 6_654 ?
Sb Zr Sn 149.161(6) 5 6_654 ?
Sb Zr Sn 125.388(9) 2_655 6_654 ?
Sn Zr Sn 149.161(6) 5 6_654 ?
Sn Zr Sn 125.388(9) 2_655 6_654 ?
Sb Zr Sn 0.000(1) 6_654 6_654 ?
Sb Zr Sn 74.580(3) 3_554 1_545 ?
Sn Zr Sn 74.580(3) 3_554 1_545 ?
Sb Zr Sn 105.420(3) 5 1_545 ?
Sb Zr Sn 74.580(3) 2_655 1_545 ?
Sn Zr Sn 105.420(3) 5 1_545 ?
Sn Zr Sn 74.580(3) 2_655 1_545 ?
Sb Zr Sn 105.420(3) 6_654 1_545 ?
Sn Zr Sn 105.420(3) 6_654 1_545 ?
Sb Zr Sn 105.420(3) 3_554 4_665 ?
Sn Zr Sn 105.420(3) 3_554 4_665 ?
Sb Zr Sn 74.580(3) 5 4_665 ?
Sb Zr Sn 105.420(3) 2_655 4_665 ?
Sn Zr Sn 74.580(3) 5 4_665 ?
Sn Zr Sn 105.420(3) 2_655 4_665 ?
Sb Zr Sn 74.580(3) 6_654 4_665 ?
Sn Zr Sn 74.580(3) 6_654 4_665 ?
Sn Zr Sn 180.000(5) 1_545 4_665 ?
Sb Zr Sb 105.420(3) 3_554 4_665 ?
Sn Zr Sb 105.420(3) 3_554 4_665 ?
Sb Zr Sb 74.580(3) 5 4_665 ?
Sb Zr Sb 105.420(3) 2_655 4_665 ?
Sn Zr Sb 74.580(3) 5 4_665 ?
Sn Zr Sb 105.420(3) 2_655 4_665 ?
Sb Zr Sb 74.580(3) 6_654 4_665 ?
Sn Zr Sb 74.580(3) 6_654 4_665 ?
Sn Zr Sb 180.000(5) 1_545 4_665 ?
Sn Zr Sb 0.0 4_665 4_665 ?
Sb Zr Sb 74.580(3) 3_554 1_545 ?
Sn Zr Sb 74.580(3) 3_554 1_545 ?
Sb Zr Sb 105.420(3) 5 1_545 ?
Sb Zr Sb 74.580(3) 2_655 1_545 ?
Sn Zr Sb 105.420(3) 5 1_545 ?
Sn Zr Sb 74.580(3) 2_655 1_545 ?
Sb Zr Sb 105.420(3) 6_654 1_545 ?
Sn Zr Sb 105.420(3) 6_654 1_545 ?
Sn Zr Sb 0.000(5) 1_545 1_545 ?
Sn Zr Sb 180.000(5) 4_665 1_545 ?
Sb Zr Sb 180.000(5) 4_665 1_545 ?
Zr Sn Zr 149.345(9) 2 3_664 ?
Zr Sn Sb 125.239(6) 2 6_554 ?
Zr Sn Sb 64.117(6) 3_664 6_554 ?
Zr Sn Sn 125.239(6) 2 6_554 ?
Zr Sn Sn 64.117(6) 3_664 6_554 ?
Sb Sn Sn 0.0 6_554 6_554 ?
Zr Sn Sb 64.117(6) 2 5 ?
Zr Sn Sb 125.239(6) 3_664 5 ?
Sb Sn Sb 149.187(4) 6_554 5 ?
Sn Sn Sb 149.187(4) 6_554 5 ?
Zr Sn Sn 64.117(6) 2 5 ?
Zr Sn Sn 125.239(6) 3_664 5 ?
Sb Sn Sn 149.187(4) 6_554 5 ?
Sn Sn Sn 149.187(4) 6_554 5 ?
Sb Sn Sn 0.000(5) 5 5 ?
Zr Sn Zr 74.672(5) 2 1_565 ?
Zr Sn Zr 74.672(5) 3_664 1_565 ?
Sb Sn Zr 105.407(2) 6_554 1_565 ?
Sn Sn Zr 105.407(2) 6_554 1_565 ?
Sb Sn Zr 105.407(2) 5 1_565 ?
Sn Sn Zr 105.407(2) 5 1_565 ?
Zr Sn Sb 105.466(6) 2 4_665 ?
Zr Sn Sb 57.979(3) 3_664 4_665 ?
Sb Sn Sb 122.096(5) 6_554 4_665 ?
Sn Sn Sb 122.096(5) 6_554 4_665 ?
Sb Sn Sb 74.547(5) 5 4_665 ?
Sn Sn Sb 74.547(5) 5 4_665 ?
Zr Sn Sb 60.097(8) 1_565 4_665 ?
Zr Sn Sn 105.466(6) 2 4_665 ?
Zr Sn Sn 57.979(3) 3_664 4_665 ?
Sb Sn Sn 122.096(5) 6_554 4_665 ?
Sn Sn Sn 122.096(5) 6_554 4_665 ?
Sb Sn Sn 74.547(5) 5 4_665 ?
Sn Sn Sn 74.547(5) 5 4_665 ?
Zr Sn Sn 60.097(8) 1_565 4_665 ?
Sb Sn Sn 0.000(3) 4_665 4_665 ?
Zr Sn Sn 57.979(3) 2 4_565 ?
Zr Sn Sn 105.466(6) 3_664 4_565 ?
Sb Sn Sn 74.547(6) 6_554 4_565 ?
Sn Sn Sn 74.547(6) 6_554 4_565 ?
Sb Sn Sn 122.096(5) 5 4_565 ?
Sn Sn Sn 122.096(5) 5 4_565 ?
Zr Sn Sn 60.097(8) 1_565 4_565 ?
Sb Sn Sn 120.193(15) 4_665 4_565 ?
Sn Sn Sn 120.193(15) 4_665 4_565 ?
Zr Sn Sb 57.979(3) 2 4_565 ?
Zr Sn Sb 105.466(6) 3_664 4_565 ?
Sb Sn Sb 74.547(6) 6_554 4_565 ?
Sn Sn Sb 74.547(6) 6_554 4_565 ?
Sb Sn Sb 122.096(5) 5 4_565 ?
Sn Sn Sb 122.096(5) 5 4_565 ?
Zr Sn Sb 60.097(8) 1_565 4_565 ?
Sb Sn Sb 120.193(15) 4_665 4_565 ?
Sn Sn Sb 120.193(15) 4_665 4_565 ?
Sn Sn Sb 0.000(3) 4_565 4_565 ?
Zr Sn Zr 74.603(2) 2 1_455 ?
Zr Sn Zr 122.021(3) 3_664 1_455 ?
Sb Sn Zr 57.904(5) 6_554 1_455 ?
Sn Sn Zr 57.904(5) 6_554 1_455 ?
Sb Sn Zr 105.384(1) 5 1_455 ?
Sn Sn Zr 105.384(1) 5 1_455 ?
Zr Sn Zr 120.048(4) 1_565 1_455 ?
Sb Sn Zr 179.855(11) 4_665 1_455 ?
Sn Sn Zr 179.855(11) 4_665 1_455 ?
Sn Sn Zr 59.952(4) 4_565 1_455 ?
Sb Sn Zr 59.952(4) 4_565 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr Sb 2.99921(19) 3_554 ?
Zr Sn 2.99921(19) 3_554 ?
Zr Sb 2.99921(19) 5 ?
Zr Sb 2.99921(19) 2_655 ?
Zr Sn 2.99921(19) 5 ?
Zr Sn 2.99921(19) 2_655 ?
Zr Sb 2.99921(19) 6_654 ?
Zr Sn 2.99921(19) 6_654 ?
Zr Sn 3.1805(3) 1_545 ?
Zr Sn 3.1805(3) 4_665 ?
Zr Sb 3.1805(3) 4_665 ?
Zr Sb 3.1805(3) 1_545 ?
Sn Zr 2.99921(19) 2 ?
Sn Zr 2.99921(19) 3_664 ?
Sn Sb 3.0017(2) 6_554 ?
Sn Sn 3.0017(2) 6_554 ?
Sn Sb 3.0017(2) 5 ?
Sn Sn 3.0017(2) 5 ?
Sn Zr 3.1805(3) 1_565 ?
Sn Sb 3.1805(3) 4_665 ?
Sn Sn 3.1805(3) 4_665 ?
Sn Sn 3.1805(3) 4_565 ?
Sn Sb 3.1805(3) 4_565 ?
Sn Zr 3.1852(3) 1_455 ?
